1-(4-Bromophenyl)piperazine

HCID 2735629CAS 66698-28-0

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Grundinformationen

Standard-SMILES: Brc1ccc(N2CCNCC2)cc1
InChIKey: PJHPFAFEJNBIDC-UHFFFAOYSA-N
Summenformel: C10H13BrN2
Durchschnittliche Molmasse: 241,13 g/mol
Monoisotopische Masse: 240,02621052

Namen und Bezeichner

Bevorzugter Name: 1-(4-Bromophenyl)piperazine
IUPAC: 1-(4-bromophenyl)piperazine
Englischer Name: 1-(4-Bromophenyl)piperazine
Summenformel: C10H13BrN2
Molmasse: 241.13

Namen und Synonyme

1-(4-bromophenyl)piperazine66698-28-0Piperazine, 1-(4-bromophenyl)-4-BppRX2Y9C2G6XN-(4-Bromophenyl)piperazine1-(Para-bromophenyl)piperazineDTXSID50370841RefChem:74431DTXCID70321875663-248-4MFCD00130198

Weitere Namen anzeigen

KML-30CML-0271-(4-Bromophenyl)1-(4-Bromophenyl)piperazine - [B93256]1-(4-BROMO-PHENYL)-PIPERAZINE DIHYDROCHLORIDE

PBPP1-(4-bromophenyl)-piperazine4-bromophenylpiperazineUNII-RX2Y9C2G6X4-(4-bromophenyl)piperazineOprea1_814607SCHEMBL15942SCHEMBL3183333

Datenbank-Bezeichner

CAS: 66698-28-0
PubChem CID: 2735629
DTXSID: DTXSID50370841
UNII: RX2Y9C2G6X
EC Number: 663-248-4
Nikkaji: J1.509.774D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 15,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 91 · 91-95 °C
Siedepunkt: 353.3 · 353.3±27.0 °C(Predicted)
Dichte: 1.386 · 1.386±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 8.88 · 8.88±0.10(Predicted)
InChI: InChI=1S/C10H13BrN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
InChIKey: PJHPFAFEJNBIDC-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(Br)C=C2)CCNCC1
CAS Datenbank: 66698 · 66698-28-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 1
risk_code: 20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung1-(4-Bromophenyl)piperazine (street names: 4-bromo-piperein, 4-BP, brein) is structurally related to 1-(4-fluorophenyl)piperazine and to 1-(4-chlorophenyl)piperazine. The only difference is the halogen substituent type attached to the phenyl ring's para-position. In the case of NPSs from the methcathinone group, which are also neurotransmitter releasers, structure–activity studies demonstrated that the replacement of a fluorine or chlorine atom with a bromine atom resulted in a compound with more potency for the release of both dopamine and serotonin. The lowest dopamine selectivity, an additional consequence of these halogen replacements, results in lower abuse potential in favor of empathogenic properties[1].